Chemical Components in the PDB

pdbe.org/chem
spacer

7L7 : Summary

Code

7L7

One-letter code

X

Molecule name

methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl (2~{Z})-2-cyano-2-[3-(2-fluorophenyl)-4-oxidanylidene-1,3-thiazolidin-2-ylidene]ethanoate

Formula

C13 H9 F N2 O3 S

Formal charge

0

Molecular weight

292.286 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C(C#N)=C1SCC(=O)N1c2ccccc2F
SMILES OpenEye OEToolkits 2.0.6 COC(=O)C(=C1N(C(=O)CS1)c2ccccc2F)C#N
Canonical SMILES CACTVS 3.385 COC(=O)/C(C#N)=C/1SCC(=O)N/1c2ccccc2F
Canonical SMILES OpenEye OEToolkits 2.0.6 COC(=O)/C(=C\1/N(C(=O)CS1)c2ccccc2F)/C#N

IUPAC InChI

InChI=1S/C13H9FN2O3S/c1-19-13(18)8(6-15)12-16(11(17)7-20-12)10-5-3-2-4-9(10)14/h2-5H,7H2,1H3/b12-8-

IUPAC InChI key

HTTRHNVVYSAQQD-WQLSENKSSA-N
7L7

wwPDB Information

Atom count

29 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-18

Last modified at

2017-07-21

Status

Released

Obsoleted

Not Assigned